Gaussian 09 GINC-KIMIK2063 CBGUSER 000284924 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 264.19079999999985 0 1 AuxInfo=1/0/N:21,20,18,19,13,14,11,12,16,17,9,6,8,7,4,15,5,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:35OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;;s4s8;s1s3s4;s8;s8;s7;s7;s2;s11s15;s12s15;s13;s14;s18s19;s2;s6;s9;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15722.inp" -scrdir="/scratch/" chk=000284924.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000284924 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 4 4 5 5 6 7 7 8 8 8 9 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 21 21 5 10 15 21 10 6 9 10 6 7 22 13 14 9 11 12 23 16 24 17 25 18 26 19 27 16 17 28 29 20 30 20 31 32 33 34 35 1.4154 1.4401 1.3723 1.4497 1.1965 1.4696 1.346 1.4893 1.3566 1.4569 1.0731 1.4061 1.4069 1.4586 1.4177 1.4042 1.1032 1.3845 1.0914 1.397 1.0949 1.3967 1.089 1.3957 1.0937 1.4145 1.3995 1.0878 1.0855 1.3989 1.089 1.3992 1.0894 1.0892 1.0981 1.094 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 15 6 6 9 1 1 6 4 4 5 5 5 13 9 9 11 4 4 8 1 1 3 8 8 16 8 8 17 7 7 18 7 7 19 2 2 16 11 11 15 12 12 15 13 13 20 14 14 20 18 18 19 2 2 2 33 33 34 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 10 21 9 10 10 6 7 7 5 22 22 13 14 14 11 12 12 8 23 23 3 4 4 16 24 24 17 25 25 18 26 26 19 27 27 16 17 17 15 28 28 15 29 29 20 30 30 20 31 31 19 32 32 33 34 35 34 35 35 107.6412 117.9844 125.5111 105.0249 129.4327 111.3332 114.3663 134.3005 109.0956 123.0917 127.8124 120.1393 120.0707 119.79 117.7643 123.3623 118.8624 129.1671 117.0179 113.8044 116.5466 106.8887 136.562 121.0951 119.5681 119.3337 121.1266 120.2083 118.6648 119.8453 120.2205 119.9342 119.967 119.3738 120.6592 112.644 125.7775 121.5778 118.6404 121.9787 119.3808 118.6902 119.5909 121.7162 120.2217 119.8178 119.9605 120.1223 119.8415 120.0362 120.0537 119.9755 119.9708 101.7101 110.2989 110.2932 111.0156 111.0569 112.0133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 10 10 5 5 21 21 15 15 15 9 9 10 10 6 6 10 10 6 6 9 9 1 1 7 7 1 1 6 6 5 5 14 14 5 5 13 13 11 11 12 12 9 9 12 12 9 9 11 11 8 8 24 24 8 8 25 25 7 7 26 26 7 7 27 27 2 2 17 17 2 2 16 16 13 13 30 30 14 14 31 31 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 5 5 10 10 15 15 21 21 21 6 6 6 6 9 9 9 9 10 10 10 10 6 6 6 6 7 7 7 7 13 13 13 13 14 14 14 14 9 9 9 9 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 6 7 3 4 16 17 33 34 35 5 22 5 22 8 23 8 23 1 3 1 3 4 22 4 22 13 14 13 14 18 26 18 26 19 27 19 27 4 23 4 23 16 24 16 24 17 25 17 25 15 28 15 28 15 29 15 29 20 30 20 30 20 31 20 31 11 28 11 28 12 29 12 29 19 32 19 32 18 32 18 32 -0.5103 179.4129 -178.385 1.1265 178.9695 -1.3424 -179.313 -61.4626 62.7915 -177.1066 2.6732 1.0149 -179.2053 178.7934 0.0667 1.1426 -177.5841 -1.2935 178.0709 176.7267 -3.9088 -0.3415 179.892 179.7563 -0.0102 -178.7961 1.2311 1.1039 -178.8689 -179.9553 0.0633 0.0176 -179.9638 179.9555 -0.0484 -0.0174 179.9787 -150.652 28.1082 30.5715 -150.6683 -179.7036 0.9258 -0.8704 179.759 179.0817 -0.7541 0.3179 -179.5179 0.6292 -179.2893 -179.9988 0.0827 0.4475 179.8573 -179.7142 -0.3044 -0.0047 179.9969 179.9767 -0.0217 0.0044 -179.9898 -179.9917 0.0142 179.8688 -0.2105 0.1658 -179.9135 179.6384 0.2417 -0.6995 179.9038 -0.0084 179.9917 179.99 -0.0099 0.0085 -179.9915 -179.9973 0.0026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 187 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 61908 LenC2= 9536 LenP2D= 30608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.69D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00765 0.01027 0.01314 0.01379 0.01564 0.01734 0.01775 0.01801 0.01835 0.01939 0.02007 0.02017 0.02037 0.02048 0.02056 0.02063 0.02075 0.02086 0.02097 0.02101 0.02102 0.02105 0.02113 0.02119 0.02126 0.02161 0.02195 0.02401 0.03168 0.04764 0.09953 0.10620 0.15520 0.15923 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16009 0.16036 0.16341 0.21970 0.21995 0.21996 0.22739 0.22977 0.23468 0.23822 0.24066 0.24322 0.24799 0.24993 0.25002 0.25037 0.25512 0.26893 0.31129 0.33320 0.33760 0.33898 0.34179 0.34349 0.34394 0.34398 0.34648 0.34888 0.34906 0.34923 0.34937 0.35047 0.35357 0.36101 0.36785 0.37391 0.37877 0.38967 0.40250 0.41118 0.41324 0.41440 0.41624 0.44285 0.44474 0.44914 0.45192 0.45688 0.45896 0.46871 0.48684 0.50633 0.51359 0.52127 0.77257 0.96036 RFO step: Lambda=-7.73363521D-07. 1 2 3 0.00189103 0.00000158 0.00000000 0.00000337 0.00000330 0.00000330 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.70623 2.73586 2.63575 2.77585 2.35800 2.75145 2.63566 2.81958 2.60525 2.75704 2.05812 2.69264 2.69121 2.74372 2.71672 2.70511 2.08271 2.64085 2.07327 2.65620 2.06625 2.66005 2.07078 2.66408 2.06731 2.68623 2.68437 2.06699 2.06732 2.67765 2.07038 2.67312 2.07021 2.07020 2.07744 2.09071 2.09078 1.88264 2.06009 2.16311 1.84882 2.27125 1.92307 2.03007 2.33005 1.90982 2.17635 2.19702 2.10752 2.09898 2.07668 2.03812 2.19699 2.04808 2.34563 1.96898 1.96857 2.08311 1.86043 2.33964 2.12817 2.07739 2.07762 2.11378 2.08199 2.08741 2.10151 2.09360 2.08808 2.09974 2.07493 2.10851 2.01181 2.17821 2.09317 2.08622 2.12503 2.07193 2.09695 2.07539 2.11084 2.09985 2.08955 2.09378 2.10118 2.08792 2.09409 2.08741 2.09674 2.09903 1.83259 1.93929 1.93929 1.91718 1.91703 1.91690 0.00037 -3.14108 3.13998 -0.00079 3.13841 -0.00337 -3.13791 -1.06621 1.07374 3.14118 0.00029 -0.00070 3.14159 -3.13930 0.00046 0.00266 -3.14077 0.00091 -3.13968 -3.14100 0.00159 0.00022 3.14111 -3.14155 -0.00067 3.14154 0.00001 0.00014 -3.14139 -3.14139 0.00009 0.00014 -3.14157 3.14136 -0.00040 -0.00017 3.14126 3.13685 -0.00291 -0.00401 3.13941 -3.14066 0.00098 0.00026 -3.14128 3.14031 -0.00159 -0.00055 3.14074 -0.00018 -3.14153 3.14136 0.00001 0.00076 -3.14016 -3.14053 0.00173 -0.00001 3.14158 -3.14149 0.00011 0.00006 -3.14153 -3.14136 0.00023 -3.14140 -0.00004 0.00037 -3.14146 3.14112 -0.00115 -0.00066 3.14025 -0.00010 3.14152 3.14149 -0.00008 0.00008 -3.14154 -3.14152 0.00005 0.00010 -0.00012 -0.00013 -0.00006 -0.00010 -0.00001 -0.00020 0.00005 -0.00006 -0.00002 0.00001 0.00000 -0.00002 0.00004 -0.00003 -0.00008 -0.00001 0.00003 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00006 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00024 0.00015 0.00003 -0.00018 0.00003 -0.00004 0.00002 -0.00004 -0.00001 0.00006 -0.00002 0.00001 0.00002 0.00011 -0.00018 0.00007 -0.00033 0.00019 0.00014 0.00011 -0.00001 -0.00010 -0.00005 0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00006 -0.00011 0.00005 -0.00002 0.00002 0.00001 -0.00004 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00005 -0.00009 -0.00001 -0.00009 0.00004 -0.00017 0.00010 0.00001 0.00001 0.00005 0.00001 0.00000 0.00014 -0.00001 -0.00006 0.00001 0.00003 0.00001 0.00005 0.00002 0.00004 0.00002 0.00003 0.00001 0.00005 0.00000 0.00001 0.00003 0.00003 0.00001 0.00004 0.00001 0.00002 0.00000 0.00002 0.00002 -0.00002 -0.00005 0.00013 0.00007 -0.00019 0.00010 -0.00010 0.00001 -0.00011 -0.00006 0.00017 -0.00003 -0.00002 0.00004 0.00021 -0.00024 0.00004 -0.00050 0.00029 0.00022 0.00019 -0.00002 -0.00010 -0.00002 -0.00002 0.00004 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00005 0.00001 -0.00001 0.00005 -0.00004 -0.00003 0.00005 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00005 0.00000 -0.00001 0.00000 0.00001 0.00005 0.00012 0.00022 -0.00049 -0.00063 0.00007 0.00000 -0.00016 -0.00020 -0.00014 -0.00101 -0.00048 -0.00085 -0.00031 0.00056 0.00018 0.00035 -0.00003 0.00089 0.00073 0.00108 0.00091 0.00047 -0.00007 0.00034 -0.00020 -0.00021 -0.00017 -0.00008 -0.00003 0.00001 -0.00002 -0.00003 -0.00006 -0.00004 -0.00003 0.00000 0.00001 0.00088 0.00126 0.00050 0.00088 -0.00020 -0.00011 0.00015 0.00023 0.00026 0.00085 -0.00012 0.00047 -0.00010 -0.00006 -0.00019 -0.00015 0.00005 0.00002 -0.00054 -0.00057 0.00003 0.00000 0.00006 0.00003 0.00002 0.00000 0.00002 0.00000 -0.00004 -0.00008 0.00003 -0.00001 0.00007 0.00010 0.00000 0.00003 0.00000 -0.00001 0.00003 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00014 -0.00028 -0.00013 -0.00009 -0.00006 0.00003 -0.00010 0.00032 -0.00016 0.00002 0.00000 0.00001 -0.00002 0.00027 -0.00008 -0.00015 -0.00005 0.00004 -0.00002 0.00008 -0.00009 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00011 0.00000 0.00007 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00008 -0.00074 0.00001 -0.00011 0.00011 -0.00005 -0.00006 0.00011 0.00009 -0.00023 0.00014 -0.00009 0.00007 0.00002 -0.00011 -0.00004 0.00015 -0.00018 0.00031 -0.00013 0.00011 -0.00001 -0.00010 -0.00010 0.00012 -0.00002 -0.00003 0.00024 -0.00021 0.00001 -0.00003 0.00002 -0.00004 0.00002 0.00001 0.00022 -0.00034 0.00011 -0.00004 0.00004 0.00000 -0.00009 0.00014 -0.00005 -0.00002 0.00002 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0.00000 0.00005 -0.00011 0.00001 0.00009 0.00002 0.00001 0.00003 0.00001 0.00001 0.00000 0.00004 0.00003 0.00007 -0.00080 0.00013 -0.00005 -0.00009 0.00005 -0.00016 0.00012 -0.00002 -0.00029 0.00031 -0.00011 0.00005 0.00006 0.00010 -0.00028 0.00018 -0.00068 0.00059 0.00009 0.00028 -0.00005 -0.00023 -0.00012 0.00010 0.00002 -0.00002 0.00021 -0.00019 -0.00001 -0.00002 0.00003 -0.00006 0.00004 0.00002 0.00026 -0.00038 0.00012 -0.00005 0.00009 -0.00004 -0.00011 0.00019 -0.00007 -0.00004 0.00002 0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00003 -0.00004 -0.00008 0.00000 0.00008 0.00008 -0.00003 -0.00011 -0.00012 0.00120 0.00043 0.00051 0.00070 -0.00082 -0.00078 -0.00088 -0.00071 -0.00105 0.00052 0.00018 0.00043 0.00060 -0.00112 -0.00095 -0.00058 -0.00151 0.00076 -0.00017 -0.00027 0.00008 -0.00025 0.00009 -0.00095 -0.00095 -0.00097 -0.00097 -0.00009 -0.00022 -0.00009 -0.00022 0.00007 0.00008 0.00007 0.00008 0.00229 0.00212 0.00222 0.00205 -0.00013 -0.00021 -0.00006 -0.00014 0.00032 0.00075 0.00025 0.00067 -0.00010 -0.00005 -0.00001 0.00003 -0.00028 -0.00046 -0.00070 -0.00089 0.00003 -0.00002 0.00016 0.00011 0.00000 0.00001 -0.00002 0.00000 0.00025 0.00020 0.00007 0.00003 -0.00008 0.00010 0.00011 0.00030 0.00004 -0.00001 0.00009 0.00004 -0.00005 0.00000 -0.00007 -0.00002 2.70643 2.73554 2.63553 2.77575 2.35784 2.75153 2.63539 2.82000 2.60510 2.75706 2.05816 2.69266 2.69119 2.74412 2.71664 2.70490 2.08267 2.64092 2.07327 2.65632 2.06618 2.66009 2.07078 2.66413 2.06731 2.68628 2.68426 2.06700 2.06741 2.67766 2.07039 2.67316 2.07021 2.07021 2.07744 2.09075 2.09080 1.88271 2.05930 2.16324 1.84877 2.27117 1.92311 2.02991 2.33017 1.90980 2.17606 2.19733 2.10741 2.09903 2.07675 2.03821 2.19671 2.04826 2.34495 1.96958 1.96866 2.08339 1.86038 2.33942 2.12805 2.07749 2.07764 2.11376 2.08220 2.08723 2.10150 2.09358 2.08811 2.09968 2.07497 2.10854 2.01207 2.17782 2.09329 2.08617 2.12512 2.07189 2.09684 2.07558 2.11076 2.09982 2.08957 2.09380 2.10119 2.08792 2.09407 2.08744 2.09675 2.09900 1.83255 1.93921 1.93929 1.91726 1.91711 1.91687 0.00025 -3.14120 3.14117 -0.00035 3.13892 -0.00267 -3.13873 -1.06699 1.07285 3.14047 -0.00076 -0.00018 -3.14141 -3.13887 0.00105 0.00153 3.14146 0.00033 -3.14119 -3.14025 0.00143 -0.00004 3.14119 3.14138 -0.00057 3.14058 -0.00095 -0.00083 3.14083 -3.14147 -0.00013 0.00006 3.14140 3.14144 -0.00032 -0.00009 3.14134 3.13914 -0.00079 -0.00180 3.14146 -3.14079 0.00077 0.00020 -3.14142 3.14063 -0.00084 -0.00030 3.14141 -0.00027 -3.14158 3.14135 0.00004 0.00048 -3.14062 -3.14124 0.00085 0.00002 3.14156 -3.14132 0.00021 0.00005 -3.14152 -3.14138 0.00023 -3.14115 0.00016 0.00044 -3.14143 3.14104 -0.00105 -0.00055 3.14055 -0.00006 3.14150 3.14158 -0.00003 0.00003 -3.14154 -3.14158 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000335 0.000054 0.007196 0.001891 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.922961e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 4 4 5 5 6 7 7 8 8 8 9 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 21 21 5 10 15 21 10 6 9 10 6 7 22 13 14 9 11 12 23 16 24 17 25 18 26 19 27 16 17 28 29 20 30 20 31 32 33 34 35 1.4321 1.4478 1.3948 1.4689 1.2478 1.456 1.3947 1.4921 1.3786 1.459 1.0891 1.4249 1.4241 1.4519 1.4376 1.4315 1.1021 1.3975 1.0971 1.4056 1.0934 1.4076 1.0958 1.4098 1.094 1.4215 1.4205 1.0938 1.094 1.4169 1.0956 1.4146 1.0955 1.0955 1.0993 1.1064 1.1064 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 15 6 6 9 1 1 6 4 4 5 5 5 13 9 9 11 4 4 8 1 1 3 8 8 16 8 8 17 7 7 18 7 7 19 2 2 16 11 11 15 12 12 15 13 13 20 14 14 20 18 18 19 2 2 2 33 33 34 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 10 21 9 10 10 6 7 7 5 22 22 13 14 14 11 12 12 8 23 23 3 4 4 16 24 24 17 25 25 18 26 26 19 27 27 16 17 17 15 28 28 15 29 29 20 30 30 20 31 31 19 32 32 33 34 35 34 35 35 107.8675 118.0347 123.9371 105.9296 130.1333 110.1836 116.3144 133.502 109.4244 124.6957 125.8799 120.7521 120.2628 118.9851 116.7754 125.8783 117.3462 134.3946 112.8145 112.7908 119.3534 106.5949 134.0517 121.9351 119.0259 119.0391 121.1107 119.2894 119.5999 120.4075 119.9543 119.6382 120.3063 118.8848 120.8089 115.2684 124.802 119.9296 119.5318 121.7551 118.713 120.1465 118.9113 120.9421 120.3127 119.7224 119.965 120.3885 119.6289 119.9825 119.6 120.1346 120.2655 104.9997 111.1131 111.1132 109.8461 109.8378 109.8305 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 10 10 5 5 21 21 15 15 15 9 9 10 10 6 6 10 10 6 6 9 9 1 1 7 7 1 1 6 6 5 5 14 14 5 5 13 13 11 11 12 12 9 9 12 12 9 9 11 11 8 8 24 24 8 8 25 25 7 7 26 26 7 7 27 27 2 2 17 17 2 2 16 16 13 13 30 30 14 14 31 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 5 5 10 10 15 15 21 21 21 6 6 6 6 9 9 9 9 10 10 10 10 6 6 6 6 7 7 7 7 13 13 13 13 14 14 14 14 9 9 9 9 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 6 7 3 4 16 17 33 34 35 5 22 5 22 8 23 8 23 1 3 1 3 4 22 4 22 13 14 13 14 18 26 18 26 19 27 19 27 4 23 4 23 16 24 16 24 17 25 17 25 15 28 15 28 15 29 15 29 20 30 20 30 20 31 20 31 11 28 11 28 12 29 12 29 19 32 19 32 18 32 18 0.0211 -179.9705 179.9073 -0.0452 179.8174 -0.193 -179.7893 -61.0893 61.5206 179.9764 0.0164 -0.0403 -180.0003 -179.8689 0.0261 0.1522 180.0471 0.0519 -179.8905 -179.9663 0.0913 0.0129 179.9722 180.0025 -0.0382 179.9969 0.0005 0.0078 180.0114 -179.9882 0.005 0.0083 180.0015 179.9869 -0.0228 -0.0096 179.9807 179.7282 -0.1667 -0.23 179.8751 -179.9468 0.0562 0.0151 -179.9819 179.9263 -0.091 -0.0316 179.9511 -0.0102 -179.9962 179.9868 0.0008 0.0435 -179.9181 -179.9392 0.0992 -0.0007 179.9994 -179.9939 0.0061 0.0032 -179.9966 -179.9868 0.0133 -179.9888 -0.0024 0.0211 -179.9925 179.9732 -0.066 -0.0377 179.9231 -0.0058 179.9956 179.9942 -0.0044 0.0045 -179.9969 -179.9956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:21,20,18,19,13,14,11,12,16,17,9,6,8,7,4,15,5,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:35OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;;s4s8;s1s3s4;s8;s8;s7;s7;s2;s11s15;s12s15;s13;s14;s18s19;s2;s6;s9;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.215904 0.000000 2.246207 6.267991 0.000000 2.353315 6.599981 2.497483 0.000000 1.415400 8.814739 3.410160 2.303115 0.000000 2.289256 8.023978 3.539451 1.469575 1.356578 0.000000 2.414042 10.266044 4.640285 3.749968 1.456943 2.593026 0.000000 4.573539 4.161097 3.357655 2.533581 4.829663 3.892848 6.281160 0.000000 3.670429 5.615651 3.220972 1.345984 3.593515 2.503844 5.008979 1.458585 0.000000 1.440076 6.780667 1.196462 1.489333 2.304907 2.347880 3.647464 3.213324 2.564438 0.000000 5.840774 3.598866 4.652909 3.709543 5.977016 4.919072 7.399182 1.417731 2.462523 4.521384 0.000000 4.651234 3.704164 2.896165 3.138298 5.252666 4.589970 6.692548 1.404204 2.520306 3.221825 2.429750 0.000000 3.717751 11.121019 5.872934 4.524748 2.481362 3.120146 1.406131 7.010427 5.618007 4.786098 8.001950 7.610002 0.000000 2.746908 10.951441 4.916268 4.705955 2.481158 3.802206 1.406887 7.168808 6.035328 4.177249 8.360768 7.371289 2.433563 0.000000 6.918980 1.372293 5.070707 5.233719 7.463435 6.654853 8.917762 2.794838 4.252260 5.480411 2.407271 2.405675 9.754955 9.642425 0.000000 6.898498 2.319207 5.378610 4.923344 7.201913 6.222051 8.643447 2.440117 3.747014 5.506379 1.384476 2.810987 9.323050 9.520162 1.414514 0.000000 5.927253 2.467280 3.952880 4.515677 6.619437 5.974324 8.053365 2.439533 3.795150 4.501779 2.811067 1.396958 8.997945 8.668070 1.399513 2.456171 0.000000 4.838352 12.496092 7.063632 5.900360 3.759307 4.513425 2.425426 8.399587 7.013513 6.040854 9.392743 8.962767 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0.16473 0.23736 1.17435 0.81399 0.75287 0.54589 0.93874 0.93716 0.74993 0.05812 0.16072 0.22703 1.17445 0.81396 0.78099 0.30193 0.77766 0.89720 0.86885 -0.02077 0.00150 0.07591 1.17431 0.81405 0.74849 0.55082 0.93819 0.86396 0.84179 0.11121 0.14218 0.19640 1.17427 0.81407 0.74554 0.52569 0.91914 0.88849 0.85434 0.04963 0.21720 0.21561 1.17438 0.81408 0.75435 0.51661 0.92791 0.93569 0.75947 0.03509 0.08594 0.24054 1.17438 0.81410 0.75438 0.52506 0.92830 0.93875 0.75559 -0.00515 0.10798 0.24048 1.17439 0.81412 0.75700 0.51640 0.94620 0.91653 0.75469 0.15156 -0.02718 0.23626 1.17432 0.81428 0.75191 0.68353 0.93279 0.81091 0.90892 0.20236 0.10756 0.15382 0.51882 0.22151 0.51392 0.25609 0.51861 0.24175 0.50960 0.22113 0.52040 0.24863 0.51192 0.20891 0.51373 0.22635 0.51803 0.22888 0.51908 0.24920 0.51867 0.24719 0.51876 0.24711 0.51373 0.23967 0.51604 0.25335 0.51657 0.25667 1.2460 2.2829 -0.3781 2.6282 -87.9376 -114.2193 -123.7870 -10.5243 -6.0342 5.1653 20.7104 -5.5714 -15.1390 -10.5243 -6.0342 5.1653 13.8538 24.4596 37.7738 -8.2528 -73.2225 -28.8307 24.4340 -1.1438 21.2164 16.1931 -10872.0831 -936.4619 -283.1191 -531.4454 -303.7236 -40.2180 -101.9272 -46.4175 -116.3847 -2058.1349 -2306.7155 -208.2473 98.4932 7.7427 -9.5441 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:21,20,18,19,13,14,11,12,16,17,9,6,8,7,4,15,5,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:35OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;;s4s8;s1s3s4;s8;s8;s7;s7;s2;s11s15;s12s15;s13;s14;s18s19;s2;s6;s9;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.594071 0.000000 2.328961 6.673291 0.000000 2.357138 6.811606 2.524334 0.000000 1.432073 9.092287 3.499918 2.314239 0.000000 2.305184 8.172680 3.590170 1.456004 1.378639 0.000000 2.455970 10.550717 4.758211 3.759297 1.458960 2.607373 0.000000 4.723435 4.250396 3.513312 2.624257 4.938125 3.928341 6.382082 0.000000 3.726460 5.695704 3.263066 1.394730 3.645733 2.516479 5.051717 1.451913 0.000000 1.447752 7.147306 1.247797 1.492058 2.327887 2.353437 3.684917 3.373798 2.618057 0.000000 6.069813 3.668450 4.947231 3.828340 6.106458 4.937361 7.506878 1.437627 2.460785 4.772869 0.000000 4.840129 3.756882 3.004677 3.270684 5.439741 4.717840 6.893392 1.431481 2.567748 3.392493 2.450837 0.000000 3.775825 11.316867 5.996714 4.540282 2.506948 3.144591 1.424883 7.072536 5.649438 4.834207 8.019924 7.800211 0.000000 2.812019 11.363731 5.076147 4.745931 2.500188 3.839678 1.424129 7.336384 6.117760 4.246534 8.571792 7.624274 2.454604 0.000000 7.252633 1.394781 5.435535 5.419228 7.706108 6.778142 9.163684 2.858635 4.307136 5.810960 2.435551 2.449298 9.922198 10.002213 0.000000 7.195688 2.378800 5.746234 5.073730 7.382886 6.275612 8.809355 2.478937 3.765024 5.817568 1.397479 2.835699 9.385543 9.808438 1.421490 0.000000 6.192729 2.494971 4.185030 4.667570 6.843431 6.107068 8.295369 2.470650 3.836117 4.748291 2.819101 1.405599 9.202778 8.993626 1.420509 2.460370 0.000000 4.913393 12.719319 7.212256 5.929099 3.795248 4.549310 2.458070 8.477643 7.056847 6.106494 9.423916 9.175892 1.407637 2.827639 11.324543 10.792003 10.580694 0.000000 4.221607 12.762742 6.471028 6.089003 3.791867 5.054543 2.458019 8.699975 7.437483 5.655594 9.898073 9.028986 2.826155 1.409773 11.396297 11.162375 10.401625 2.447198 0.000000 5.099036 13.394225 7.422045 6.594515 4.302955 5.348474 2.844003 9.211424 7.849895 6.457343 10.285761 9.730983 2.450012 2.450715 12.006288 11.614903 11.130189 1.416949 1.414555 0.000000 9.049596 1.468917 6.919792 7.551429 9.742179 8.977382 11.193315 5.165117 6.606647 7.615262 4.889384 4.303823 12.091309 11.859759 2.455411 3.730086 2.898851 13.474344 13.269442 14.025834 0.000000 3.356051 8.533593 4.623397 2.260836 2.201548 1.089109 3.026382 4.314481 2.866568 3.406956 5.058686 5.338056 3.055323 4.410113 7.155129 6.449113 6.674851 4.426729 5.448929 5.463497 9.472999 0.000000 4.403713 6.127806 4.313731 2.086148 3.972551 2.641930 5.243767 2.135989 1.102124 3.521466 2.540596 3.481537 5.565319 6.467517 4.790572 3.937969 4.604583 6.955547 7.695778 7.913526 7.203406 2.542527 0.000000 6.371410 4.533347 5.613394 4.025549 6.157472 4.866301 7.473526 2.191130 2.645577 5.215376 1.097128 3.446820 7.793724 8.657323 3.426815 2.155250 3.916226 9.174143 9.917679 10.155160 5.849593 4.747619 2.242250 0.000000 4.100962 4.653075 2.020458 3.035956 4.931215 4.470706 6.345150 2.185437 2.826113 2.685453 3.446103 1.093410 7.395380 6.912967 3.437896 3.929104 2.165531 8.724487 8.322451 9.140407 4.956426 5.271086 3.890903 4.357082 0.000000 4.150328 10.909508 6.168570 4.311682 2.735022 2.855694 2.188681 6.667603 5.216508 4.939214 7.460804 7.565064 1.095807 3.450479 9.523258 8.851191 8.944394 2.169754 3.921945 3.440078 11.793096 2.402229 4.937339 7.108930 7.310562 0.000000 2.418446 10.977107 4.448740 4.668506 2.704783 4.076950 2.174871 7.136418 6.062872 3.842802 8.461249 7.220710 3.441593 1.093973 9.651906 9.611734 8.539892 3.921546 2.182671 3.446373 11.350178 4.854209 6.587943 8.684949 6.399435 4.349573 0.000000 8.197511 2.560230 6.828569 6.001670 8.287373 7.109565 9.687053 3.477848 4.641946 6.847438 2.181352 3.929215 10.163964 10.747476 2.170483 1.093804 3.442470 11.562327 12.078675 12.456978 4.026860 7.158834 4.616318 2.505859 5.022571 9.550266 10.604936 0.000000 6.561622 2.786761 4.356787 5.360083 7.392712 6.816081 8.816329 3.452160 4.721303 5.158844 3.913018 2.158542 9.832042 9.370718 2.193783 3.458023 1.093977 11.178907 10.778433 11.614918 2.595686 7.487788 5.580778 5.010146 2.474578 9.671706 8.803613 4.352213 0.000000 5.892867 13.368313 8.153479 6.658735 4.675161 5.224457 3.448719 9.118669 7.673416 7.003039 9.951704 9.928961 2.170489 3.923237 11.977283 11.340235 11.325778 1.095598 3.440840 2.181477 14.201702 4.893300 7.430056 9.592704 9.559356 2.492732 5.017136 12.042108 11.985440 0.000000 4.846477 13.440492 6.960146 6.909385 4.669448 5.992149 3.448059 9.482381 8.286564 6.293364 10.737401 9.685603 3.921660 2.171325 12.096469 11.959183 11.025986 3.441254 1.095506 2.179435 13.853503 6.470763 8.628966 10.826825 8.898566 5.017451 2.511710 12.910199 11.313757 4.348063 0.000000 6.165293 14.489570 8.479726 7.688302 5.398458 6.428046 3.939505 10.303340 8.935314 7.539689 11.364576 10.824976 3.441714 3.443401 13.101382 12.699996 12.223369 2.183221 2.182467 1.095503 15.118154 6.490803 8.970226 11.209175 10.224476 4.342555 4.353356 13.531921 12.698485 2.514146 2.514162 0.000000 10.140433 2.049913 8.019052 8.591612 10.806886 10.003623 12.261269 6.140057 7.590770 8.703008 5.703855 5.367896 13.130779 12.949020 3.325823 4.428072 3.968685 14.520211 14.358430 15.098179 1.099336 10.454240 8.116349 6.583042 6.051782 12.798711 12.447820 4.482565 3.690080 15.226264 14.950014 16.191686 0.000000 8.808163 2.133667 6.632031 7.454525 9.574352 8.889795 11.008881 5.214573 6.611742 7.399691 5.118876 4.226527 11.960486 11.608567 2.778094 4.098173 2.884635 13.325858 13.013727 13.818563 1.106358 9.447625 7.285212 6.119125 4.747552 11.718223 11.054684 4.522705 2.391945 14.087301 13.557763 14.904452 1.805102 0.000000 8.810186 2.133694 6.634507 7.458509 9.577198 8.893688 11.011387 5.219680 6.616905 7.402437 5.123657 4.231184 11.963557 11.610192 2.781130 4.101931 2.888068 13.328667 13.015239 13.820664 1.106392 9.452039 7.291065 6.124062 4.752304 11.721932 11.055703 4.525779 2.392924 14.090463 13.558723 14.906448 1.805038 1.810699 0.000000 1.3450363 0.0975403 0.0909993 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 220 220 220 220 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 61908 LenC2= 9414 LenP2D= 30189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.78D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 218 218 219 219 219 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -918.443165501155 -918.546600106574 -0.103434605419 -918.616998547305 -0.070398440731 -918.127068334963 0.489930212342 -918.721024987427 -0.593956652463 -918.758665845378 -0.037640857952 -918.762547672865 -0.003881827486 -918.762960361339 -0.000412688475 -918.763004839876 -0.000044478536 -918.763013679758 -0.000008839883 -918.763041517209 -0.000027837451 -918.763045953158 -0.000004435949 -918.763044624344 0.000001328814 -918.763046138580 -0.000001514236 -918.763046185759 -0.000000047179 -918.763046186761 -0.000000001002 -918.763046186824 -0.000000000063 -918.763046186845 -0.000000000021 -918.763046187 18 9.153038595920e+02 -5.024155216292e+03 1.749000877101e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.90233675e-01 8.98168271e-01 -1.48744221e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005963697 0.000396275 0.001297505 0.009716269 0.001433883 0.003327088 0.054079108 -0.055916996 -0.009293403 -0.041739713 -0.009901740 -0.006262529 -0.017380696 -0.010387708 -0.001375491 0.020655039 0.003389416 0.000179600 0.013314900 0.004739291 0.000419400 -0.012621265 0.007412787 0.002039869 0.032611084 0.017966758 0.004124768 -0.039818118 0.039394175 0.007271497 -0.001084680 0.008686058 0.002290069 -0.003955135 -0.011484766 -0.010147357 -0.001593770 0.007047855 0.000902563 0.004932935 -0.011612331 -0.001482999 0.004689108 0.010224549 0.009406215 -0.001272291 0.000106032 0.000409015 -0.001551246 -0.003912936 -0.003422631 -0.002038939 0.010666126 0.001316577 -0.003262851 -0.008490892 -0.000972219 -0.012446951 -0.002290895 -0.000171133 0.010164809 0.005345328 0.006585331 -0.004586192 0.010457041 0.001756114 -0.001966663 -0.002198968 0.003133116 -0.001805039 0.002858197 0.001521405 0.002791139 0.002102130 0.001975938 0.001974036 0.003888226 0.000405470 0.000466378 0.000615687 0.000092339 0.003350343 0.000826990 0.001415707 0.001890724 -0.003910138 -0.003244038 -0.002493462 0.003683943 0.000432405 -0.001797002 -0.003651007 -0.000418818 -0.004453742 -0.000175118 0.000008078 0.002704766 -0.006407295 -0.004401571 -0.001641112 -0.008282746 -0.000651835 0.000131928 -0.002617210 -0.008466046 0.055916996 0.012296070 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -918.780434921293 -918.780558489691 -0.000123568399 -918.780556541522 0.000001948169 -918.780559335675 -0.000002794153 -918.780574908094 -0.000015572419 -918.780578085576 -0.000003177483 -918.780574305150 0.000003780426 -918.780578729853 -0.000004424703 -918.780578897546 -0.000000167693 -918.780578899291 -0.000000001745 -918.780578899381 -0.000000000090 -918.780578899392 -0.000000000011 -918.780578899 12 9.142601562006e+02 -4.975039899762e+03 1.725006721760e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810762 -18.810657 -18.764185 -10.028255 -9.982319 -9.971038 -9.962470 -9.936236 -9.935669 -9.929455 -9.928308 -9.922661 -9.917719 -9.916310 -9.915458 -9.913451 -9.912603 -9.912495 -9.912425 -9.910981 -9.909034 -1.012088 -0.986069 -0.947272 -0.793169 -0.785728 -0.757985 -0.718675 -0.705676 -0.692797 -0.681120 -0.665638 -0.641200 -0.610592 -0.571782 -0.557332 -0.554606 -0.543387 -0.525646 -0.497707 -0.486339 -0.476169 -0.450480 -0.438377 -0.425966 -0.422580 -0.413064 -0.409297 -0.407667 -0.401858 -0.394382 -0.389915 -0.380000 -0.379302 -0.368260 -0.359724 -0.354356 -0.342393 -0.341702 -0.327752 -0.317389 -0.315196 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C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.288093 -0.249725 -0.168610 0.245835 0.297098 -0.498254 0.301222 0.427065 -0.419463 0.086453 -0.377866 -0.326339 -0.380835 -0.358807 0.328308 -0.381397 -0.403982 -0.244063 -0.233869 -0.239960 -0.540406 0.259667 0.229995 0.239638 0.269265 0.230965 0.279179 0.259920 0.253089 0.231716 0.234146 0.234136 0.246601 0.230612 0.226760 0.00000 -9.97104 -9.96247 -9.93624 -9.93567 -9.92946 -9.92831 -9.92266 -9.91772 -9.91631 -9.91546 -9.91345 -9.91260 -9.91250 -9.91243 -9.91098 -9.90903 -1.01209 -0.98607 -0.94727 -0.79317 -0.78573 -0.75799 -0.71867 -0.70568 -0.69280 -0.68112 -0.66564 -0.64120 -0.61059 -0.57178 -0.55733 -0.55461 -0.54339 -0.52565 -0.49771 -0.48634 -0.47617 -0.45048 -0.43838 -0.42597 -0.42258 -0.41306 -0.40930 -0.40767 -0.40186 -0.39438 -0.38992 -0.38000 -0.37930 -0.36826 -0.35972 -0.35436 -0.34239 -0.34170 -0.32775 -0.31739 -0.31520 -0.31277 -0.30765 -0.30060 -0.29038 -0.27423 -0.24459 -0.24057 -0.23223 -0.23025 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6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13245 0.85918 0.95656 0.91118 1.02863 1.14362 1.23081 0.22137 0.34374 0.45444 1.13234 0.85935 0.94683 0.89990 1.03339 1.12193 1.27242 0.23758 0.29964 0.45000 1.13252 0.85914 0.97476 0.86987 1.20294 1.13550 1.03931 0.34814 0.30335 0.36474 1.17431 0.81394 0.74835 0.42875 0.92787 0.86394 0.82647 -0.12552 -0.09163 0.19767 1.17445 0.81379 0.77283 0.37667 0.93018 0.77789 0.81947 -0.12647 -0.00151 0.18609 1.17425 0.81406 0.73829 0.57372 0.88928 0.92829 0.83899 0.06892 0.19288 0.25894 1.17433 0.81386 0.75464 0.45497 0.89533 0.91478 0.80612 -0.10295 -0.18121 0.16507 1.17433 0.81392 0.75239 0.43109 0.90246 0.90168 0.80826 -0.11944 -0.28769 0.14553 1.17442 0.81380 0.75280 0.63680 0.92616 0.91289 0.74836 0.00313 0.19865 0.22926 1.17462 0.81379 0.79836 0.27034 0.77452 0.89737 0.77051 0.10181 0.13165 0.16014 1.17442 0.81398 0.75438 0.55819 0.92547 0.90879 0.76548 0.08562 0.16870 0.24038 1.17441 0.81385 0.75498 0.60921 0.93885 0.92061 0.74124 0.08833 0.13108 0.20509 1.17437 0.81402 0.75096 0.55955 0.92549 0.90588 0.78138 0.06543 0.16320 0.23188 1.17438 0.81402 0.75282 0.55701 0.92779 0.91364 0.76822 0.05278 0.17346 0.22473 1.17450 0.81398 0.77955 0.33034 0.76495 0.94324 0.80966 -0.02368 -0.07283 0.15999 1.17433 0.81407 0.74718 0.56627 0.93551 0.89711 0.80009 0.09807 0.11307 0.22588 1.17431 0.81406 0.74556 0.54380 0.91899 0.90923 0.81096 0.04048 0.15091 0.26582 1.17441 0.81411 0.75424 0.52812 0.91881 0.91134 0.77525 0.01967 0.11324 0.22753 1.17441 0.81413 0.75435 0.53519 0.92196 0.91117 0.77186 0.01020 0.10846 0.22664 1.17443 0.81415 0.75662 0.53092 0.94013 0.88996 0.76780 0.14845 0.00597 0.21120 1.17435 0.81431 0.74916 0.69074 0.92677 0.76649 0.94176 0.20441 0.09442 0.17469 0.51232 0.23737 0.51595 0.26560 0.51591 0.25479 0.50322 0.18416 0.51743 0.25753 0.51187 0.21317 0.51113 0.23345 0.51476 0.23873 0.51591 0.25618 0.51574 0.25400 0.51559 0.25319 0.51252 0.23828 0.51117 0.25995 0.51117 0.25997 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.281980 -0.253375 -0.230270 0.235842 0.276618 -0.477617 0.305059 0.477460 -0.396252 0.106903 -0.395402 -0.377655 -0.372165 -0.358845 0.320316 -0.371592 -0.374110 -0.236715 -0.228388 -0.239634 -0.537117 0.250310 0.218451 0.229294 0.312621 0.225037 0.274960 0.255425 0.246505 0.227904 0.230257 0.231218 0.249200 0.228883 0.228854 0.00000 6.84850843e-01 9.02845909e-01 3.36078877e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7407 2.2948 0.8542 3.0043 -82.8088 -115.0346 -126.8563 -12.5693 -4.8797 4.7019 25.4245 -6.8013 -18.6231 -12.5693 -4.8797 4.7019 44.9292 34.7806 51.2033 6.4944 -83.9099 -19.6324 12.2290 1.7034 30.8334 -0.2036 -11127.8009 -965.2331 -283.5719 -682.3735 -255.1194 -47.0224 -136.9861 -35.0895 -167.6433 -2166.2423 -2440.4934 -215.5275 133.3531 6.2209 -25.2708 0 -918.7805789 9.688E-9 6.031E-5 18.9024638,-5.0566292,-13.8458347,-9.3449915,-3.6279733,3.4957241 C01 [X(C18H14O3)] 0.6848508 0.9028459 0.3360789 @ 0.000130726 -0.000041821 -0.000011192 -0.000017411 -0.000000255 0.000039898 0.000013808 0.000131021 0.000030518 0.000178701 0.000086608 0.000134184 0.000040466 0.000142502 0.000033601 -0.000099884 -0.000048890 -0.000050685 -0.000013478 -0.000045612 -0.000020518 0.000175673 -0.000092441 -0.000040135 -0.000263468 0.000043789 -0.000020709 -0.000095817 -0.000234630 -0.000063679 -0.000059724 -0.000008617 0.000024279 -0.000153294 0.000065764 0.000060584 0.000014274 0.000008850 0.000007739 0.000023570 0.000005185 -0.000007047 0.000035320 -0.000033208 -0.000050119 0.000016972 0.000007104 -0.000002536 0.000083674 -0.000010718 -0.000000727 -0.000010320 0.000005645 -0.000001224 -0.000003184 0.000001096 0.000000629 0.000002364 0.000006311 0.000001436 -0.000075254 0.000007978 -0.000018681 0.000030132 0.000014334 0.000014575 0.000024699 0.000007828 -0.000027762 0.000009558 -0.000002379 -0.000003506 0.000004082 0.000006721 -0.000049834 0.000003224 -0.000002586 0.000005966 0.000000156 -0.000001515 0.000000509 0.000006203 -0.000001338 -0.000002796 0.000031954 -0.000028963 0.000007414 0.000000649 0.000000478 0.000000179 -0.000000803 0.000001096 0.000000637 -0.000001325 -0.000000379 -0.000001439 -0.000006963 0.000017787 0.000003020 -0.000012027 -0.000002080 0.000008140 -0.000013251 -0.000004666 -0.000000718 264.19079999999985 AuxInfo=1/0/N:21,20,18,19,13,14,11,12,16,17,9,6,8,7,4,15,5,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:35OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;;s4s8;s1s3s4;s8;s8;s7;s7;s2;s11s15;s12s15;s13;s14;s18s19;s2;s6;s9;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000284924 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C18H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.19079999999985 0 1 AuxInfo=1/0/N:21,20,18,19,13,14,11,12,16,17,9,6,8,7,4,15,5,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:35OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;;s4s8;s1s3s4;s8;s8;s7;s7;s2;s11s15;s12s15;s13;s14;s18s19;s2;s6;s9;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16357.inp" -scrdir="/scratch/" chk=000284924-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000284924 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000334 0.000067 0.010954 0.004474 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.015247e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1416.9924537324 238 560 238 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:21,20,18,19,13,14,11,12,16,17,9,6,8,7,4,15,5,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:35OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;;s4s8;s1s3s4;s8;s8;s7;s7;s2;s11s15;s12s15;s13;s14;s18s19;s2;s6;s9;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.594072 0.000000 2.328961 6.673291 0.000000 2.357138 6.811606 2.524334 0.000000 1.432072 9.092287 3.499917 2.314239 0.000000 2.305184 8.172680 3.590169 1.456004 1.378640 0.000000 2.455970 10.550717 4.758211 3.759296 1.458961 2.607374 0.000000 4.723436 4.250396 3.513313 2.624257 4.938125 3.928341 6.382083 0.000000 3.726460 5.695704 3.263067 1.394730 3.645733 2.516478 5.051717 1.451913 0.000000 1.447753 7.147306 1.247797 1.492058 2.327886 2.353437 3.684917 3.373798 2.618057 0.000000 6.069813 3.668451 4.947231 3.828340 6.106458 4.937361 7.506879 1.437626 2.460785 4.772869 0.000000 4.840129 3.756882 3.004677 3.270684 5.439741 4.717839 6.893392 1.431481 2.567748 3.392493 2.450837 0.000000 3.775824 11.316867 5.996714 4.540281 2.506948 3.144591 1.424883 7.072536 5.649437 4.834208 8.019923 7.800210 0.000000 2.812018 11.363731 5.076147 4.745931 2.500188 3.839678 1.424128 7.336384 6.117760 4.246534 8.571791 7.624273 2.454604 0.000000 7.252634 1.394781 5.435535 5.419228 7.706108 6.778142 9.163685 2.858636 4.307137 5.810960 2.435552 2.449298 9.922198 10.002213 0.000000 7.195689 2.378799 5.746234 5.073731 7.382886 6.275612 8.809356 2.478937 3.765025 5.817567 1.397480 2.835699 9.385543 9.808438 1.421490 0.000000 6.192729 2.494972 4.185030 4.667570 6.843430 6.107067 8.295370 2.470650 3.836117 4.748291 2.819101 1.405599 9.202777 8.993625 1.420509 2.460370 0.000000 4.913393 12.719320 7.212257 5.929099 3.795248 4.549310 2.458071 8.477643 7.056847 6.106495 9.423916 9.175892 1.407638 2.827640 11.324544 10.792004 10.580694 0.000000 4.221607 12.762742 6.471028 6.089003 3.791867 5.054543 2.458019 8.699975 7.437483 5.655594 9.898073 9.028986 2.826156 1.409773 11.396297 11.162375 10.401625 2.447198 0.000000 5.099035 13.394225 7.422044 6.594514 4.302955 5.348474 2.844002 9.211424 7.849895 6.457343 10.285761 9.730983 2.450012 2.450715 12.006288 11.614903 11.130189 1.416949 1.414555 0.000000 9.049596 1.468917 6.919792 7.551429 9.742178 8.977381 11.193314 5.165117 6.606646 7.615262 4.889384 4.303823 12.091308 11.859758 2.455410 3.730085 2.898851 13.474344 13.269442 14.025833 0.000000 3.356052 8.533593 4.623397 2.260836 2.201548 1.089109 3.026382 4.314481 2.866568 3.406957 5.058686 5.338056 3.055323 4.410113 7.155130 6.449113 6.674851 4.426729 5.448929 5.463497 9.472999 0.000000 4.403713 6.127806 4.313730 2.086148 3.972551 2.641930 5.243767 2.135988 1.102123 3.521466 2.540596 3.481536 5.565319 6.467517 4.790572 3.937969 4.604582 6.955547 7.695778 7.913526 7.203405 2.542528 0.000000 6.371410 4.533346 5.613395 4.025550 6.157472 4.866301 7.473527 2.191129 2.645577 5.215376 1.097128 3.446820 7.793724 8.657323 3.426815 2.155250 3.916225 9.174144 9.917679 10.155160 5.849592 4.747620 2.242250 0.000000 4.100962 4.653075 2.020458 3.035955 4.931214 4.470705 6.345150 2.185437 2.826113 2.685453 3.446103 1.093410 7.395380 6.912966 3.437897 3.929104 2.165531 8.724487 8.322451 9.140406 4.956426 5.271086 3.890902 4.357082 0.000000 4.150328 10.909508 6.168570 4.311682 2.735023 2.855695 2.188682 6.667603 5.216508 4.939215 7.460804 7.565064 1.095807 3.450479 9.523258 8.851191 8.944394 2.169754 3.921945 3.440078 11.793096 2.402229 4.937339 7.108931 7.310562 0.000000 2.418447 10.977108 4.448740 4.668506 2.704783 4.076950 2.174871 7.136418 6.062872 3.842802 8.461249 7.220710 3.441594 1.093973 9.651907 9.611734 8.539892 3.921546 2.182671 3.446372 11.350177 4.854209 6.587943 8.684950 6.399435 4.349573 0.000000 8.197511 2.560230 6.828569 6.001670 8.287373 7.109565 9.687053 3.477847 4.641945 6.847438 2.181352 3.929215 10.163963 10.747475 2.170483 1.093804 3.442470 11.562327 12.078675 12.456978 4.026859 7.158834 4.616318 2.505858 5.022571 9.550266 10.604936 0.000000 6.561621 2.786762 4.356787 5.360083 7.392711 6.816081 8.816329 3.452160 4.721303 5.158844 3.913019 2.158542 9.832042 9.370718 2.193783 3.458023 1.093977 11.178907 10.778432 11.614917 2.595686 7.487788 5.580777 5.010146 2.474578 9.671707 8.803613 4.352214 0.000000 5.892866 13.368313 8.153479 6.658734 4.675161 5.224457 3.448719 9.118669 7.673416 7.003039 9.951703 9.928960 2.170488 3.923237 11.977283 11.340235 11.325778 1.095598 3.440840 2.181477 14.201701 4.893299 7.430056 9.592704 9.559356 2.492732 5.017136 12.042108 11.985439 0.000000 4.846477 13.440492 6.960146 6.909384 4.669448 5.992149 3.448059 9.482382 8.286564 6.293364 10.737401 9.685603 3.921661 2.171325 12.096470 11.959183 11.025986 3.441254 1.095506 2.179434 13.853503 6.470764 8.628966 10.826826 8.898566 5.017452 2.511710 12.910199 11.313757 4.348063 0.000000 6.165292 14.489571 8.479726 7.688302 5.398458 6.428047 3.939505 10.303341 8.935315 7.539690 11.364576 10.824976 3.441714 3.443402 13.101383 12.699997 12.223369 2.183221 2.182467 1.095503 15.118153 6.490803 8.970226 11.209176 10.224476 4.342555 4.353355 13.531921 12.698485 2.514147 2.514162 0.000000 10.140433 2.049912 8.019052 8.591612 10.806885 10.003622 12.261269 6.140056 7.590771 8.703008 5.703855 5.367896 13.130779 12.949020 3.325822 4.428071 3.968685 14.520211 14.358430 15.098179 1.099336 10.454241 8.116348 6.583041 6.051782 12.798711 12.447820 4.482565 3.690080 15.226264 14.950013 16.191686 0.000000 8.808163 2.133667 6.632031 7.454525 9.574351 8.889794 11.008881 5.214573 6.611743 7.399691 5.118876 4.226527 11.960486 11.608566 2.778094 4.098172 2.884635 13.325858 13.013727 13.818562 1.106358 9.447625 7.285212 6.119125 4.747552 11.718223 11.054684 4.522705 2.391945 14.087301 13.557763 14.904452 1.805103 0.000000 8.810186 2.133694 6.634507 7.458509 9.577197 8.893688 11.011387 5.219680 6.616905 7.402436 5.123657 4.231184 11.963556 11.610191 2.781130 4.101931 2.888068 13.328668 13.015239 13.820664 1.106391 9.452039 7.291064 6.124062 4.752304 11.721932 11.055703 4.525779 2.392924 14.090462 13.558723 14.906448 1.805038 1.810699 0.000000 C18H14O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:21,20,18,19,13,14,11,12,16,17,9,6,8,7,4,15,5,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:35OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;;s4s8;s1s3s4;s8;s8;s7;s7;s2;s11s15;s12s15;s13;s14;s18s19;s2;s6;s9;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3450363 0.0975403 0.0909993 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 61908 LenC2= 9414 LenP2D= 30189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.78D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 219 219 219 219 219 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -918.478420606999 -918.569042352666 -0.090621745668 -918.608044259925 -0.039001907258 -918.251151989613 0.356892270312 -918.751589050151 -0.500437060538 -918.767856550398 -0.016267500247 -918.778789131166 -0.010932580768 -918.780533575809 -0.001744444643 -918.780581187184 -0.000047611375 -918.780593518723 -0.000012331540 -918.780610912955 -0.000017394231 -918.780615038129 -0.000004125174 -918.780611785860 0.000003252268 -918.780615782996 -0.000003997135 -918.780615898426 -0.000000115431 -918.780615900950 -0.000000002524 -918.780615901294 -0.000000000344 -918.780615901332 -0.000000000038 -918.780615901329 0.000000000003 -918.780615901 19 9.142598936830e+02 -4.975039265655e+03 1.725006302338e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191800 IEndB= 191800 NGot= 402653184 MDV= 402534907 LenX= 402534907 LenY= 402477822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 3.59D+03 5.41D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 7.49D+02 4.61D+00. 105 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 3.45D+00 1.68D-01. 105 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 1.35D-03 3.99D-03. 84 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.99D-07 4.01D-05. 19 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 2.70D-11 4.38D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 4.27D-15 4.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 525 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 600.434 16.242 198.425 -0.004 0.038 83.126 1270.015 136.293 471.900 -0.038 0.115 124.178 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2934.600S 2018-03-29T07:45:10.000+02:00 -18.81077 -18.81066 -18.76420 -10.02827 -9.98232 -9.97104 -9.96247 -9.93625 -9.93568 -9.92946 -9.92831 -9.92266 -9.91772 -9.91631 -9.91546 -9.91345 -9.91261 -9.91250 -9.91243 -9.91098 -9.90903 -1.01209 -0.98607 -0.94728 -0.79317 -0.78573 -0.75799 -0.71868 -0.70568 -0.69280 -0.68112 -0.66564 -0.64120 -0.61060 -0.57179 -0.55733 -0.55461 -0.54339 -0.52565 -0.49771 -0.48634 -0.47617 -0.45048 -0.43838 -0.42597 -0.42258 -0.41307 -0.40930 -0.40767 -0.40186 -0.39438 -0.38992 -0.38000 -0.37930 -0.36826 -0.35973 -0.35436 -0.34240 -0.34171 -0.32775 -0.31739 -0.31520 -0.31277 -0.30765 -0.30060 -0.29038 -0.27423 -0.24459 -0.24057 -0.23223 -0.23026 -0.22076 -0.17934 -0.11492 -0.06117 -0.04832 -0.04228 -0.02489 0.01542 0.03126 0.05546 0.07236 0.07517 0.08222 0.08948 0.09390 0.10299 0.11031 0.11266 0.12743 0.13138 0.13792 0.14470 0.15211 0.15299 0.15882 0.16508 0.16693 0.17837 0.18109 0.19020 0.20091 0.21048 0.21620 0.22035 0.22215 0.22881 0.23477 0.24343 0.24499 0.24832 0.26184 0.26636 0.27279 0.27631 0.28267 0.28511 0.29592 0.30100 0.30559 0.31167 0.31268 0.31373 0.32631 0.33091 0.34018 0.34516 0.35212 0.35568 0.36150 0.36570 0.36767 0.37053 0.38208 0.38490 0.38843 0.39283 0.39808 0.40630 0.40670 0.41353 0.41452 0.41493 0.42083 0.42842 0.43190 0.43776 0.44473 0.45467 0.46001 0.47541 0.48484 0.50091 0.51511 0.51957 0.52228 0.53221 0.55455 0.56903 0.58303 0.58808 0.60459 0.60589 0.61873 0.63901 0.64610 0.65923 0.65930 0.70732 0.71614 0.72061 0.73065 0.74405 0.74777 0.76795 0.77203 0.80907 0.81844 0.82814 0.85460 0.85963 0.88343 0.90091 0.91446 0.93130 0.94164 0.95610 0.97073 0.97735 0.99768 1.01116 1.02199 1.03313 1.03628 1.04579 1.05279 1.07042 1.08022 1.08994 1.10723 1.12787 1.14067 1.17673 1.18528 1.22132 1.22520 1.26613 1.30181 1.32411 1.34282 1.39532 1.43283 1.45652 1.49385 1.73353 1.75731 1.81617 22.24713 22.37759 22.45178 22.47986 22.50018 22.53200 22.54990 22.55813 22.56377 22.59582 22.61942 22.67402 22.68275 22.71856 22.74557 22.76839 22.77891 22.78233 41.53493 41.53952 41.56842 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.281983 -0.253356 -0.230184 0.235878 0.276598 -0.477609 0.304949 0.477256 -0.396143 0.106730 -0.395388 -0.377522 -0.372161 -0.358765 0.320176 -0.371571 -0.374016 -0.236717 -0.228396 -0.239619 -0.537121 0.250303 0.218449 0.229299 0.312618 0.225052 0.274963 0.255425 0.246525 0.227905 0.230261 0.231215 0.249199 0.228891 0.228860 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O C C C C C C C C C C C C C C C C C C -0.281983 -0.253356 -0.230184 0.235878 0.276598 -0.227306 0.304949 0.477256 -0.177694 0.106730 -0.166089 -0.064904 -0.147109 -0.083802 0.320176 -0.116147 -0.127491 -0.008812 0.001864 -0.008404 0.169830 0.00000 6.93089906e-01 9.57401360e-01 1.35957367e-03 6.00434053e+02 1.62419988e+01 1.98424857e+02 -3.56696850e-03 3.75053110e-02 8.31255113e+01 -2.7475 -0.0009 -0.0006 -0.0001 2.2013 10.4491 23.3952 37.9135 59.1179 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.3064 37.9060 59.1153 69.0098 74.5400 109.1510 120.1787 149.9766 198.5667 205.4162 218.0795 220.4368 263.7129 270.2285 333.0824 379.5232 389.0123 395.4437 401.3517 432.0324 469.0562 488.9383 514.9801 533.3895 563.6733 613.3174 629.4155 638.1215 647.4660 692.8066 700.8905 732.8275 733.8302 748.8559 774.1161 774.2994 810.6220 824.5571 845.8017 848.0059 851.2261 859.4895 929.7149 930.1617 955.1750 969.8181 980.7686 981.1379 986.8115 1000.1526 1000.9554 1007.4317 1008.2657 1031.5487 1082.2606 1111.0258 1121.3738 1157.3711 1173.4245 1180.7686 1191.2394 1191.9226 1220.6598 1252.0299 1269.1600 1295.6741 1325.9310 1327.3354 1360.5632 1383.5725 1409.6547 1436.0104 1439.3203 1443.4406 1468.2276 1471.7831 1478.7834 1500.7087 1554.2238 1573.6389 1580.0055 1607.2469 1620.3190 1627.3337 1672.5615 2971.3455 3064.2074 3071.8065 3125.5505 3126.5721 3133.1595 3135.3852 3147.8780 3149.2626 3161.6074 3165.9446 3170.8683 3174.0765 3208.3596 6.0743 3.6445 5.4514 4.8389 4.6189 4.3491 5.1523 4.9073 6.5166 6.0470 6.0001 1.3310 2.8654 4.0156 7.3399 5.4795 6.6535 3.2070 2.9155 3.2428 4.5292 3.6977 6.9756 2.4441 5.4040 6.4807 7.1098 3.6326 7.9070 1.8486 6.8677 3.8662 6.7633 4.3001 1.7704 6.7893 1.5939 1.3273 1.5045 5.3353 1.2630 9.2296 1.4519 1.4405 8.2452 1.4224 8.9852 1.3781 6.1778 2.7022 1.3288 1.3215 4.0573 1.9564 1.5907 1.2594 1.4526 1.3422 1.0950 1.5802 1.1828 1.3888 2.1067 2.5514 3.6691 3.0179 1.4662 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